We use density functional theory to examine the dissociation of halogen molecules on CeO 2 (111). We are interested in this because oxides are used to catalyze the oxihalogenation of alkanes. Our calculations show that the exothermicity of the dissociative adsorption is increased substantially if one of the dissociation fragments is a Lewis acid and the other is a Lewis base. Doping the CeO 2 surface to turn it into an acid or a base can be used to influence strongly halogen dissociation. Finally, we show that the presence of a halogen on the oxide surface facilitates the breaking of the C–H bond in methane.
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Hu et al. (2012) studied this question.
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